Molecule card · MolClass #29661
22416898
22416898: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22416898Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29661
- InChIKey
- XAEXPOSAUPSWDR-GIJQJNRQSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccccc1S(=O)(=O)Oc3ccccc3(C=Nn2cnnc2)
- Standard InChI
- InChI=1S/C15H11N5O5S/c21-20(22)13-6-2-4-8-15(13)26(23,24)25-14-7-3-1-5-12(14)9-18-19-10-16-17-11-19/h1-11H/b18-9+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2OSc3ccccc3)c1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.997
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 22416898